GENERAL INFO

Title: 000036438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1705.31132004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3374 0.5291 1.1084 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4905 -186.3868 -177.4174 4.8705 -3.2878 -2.3523

JOB |

Energies

Energy Value Units
SCF Done: -1705.31128635 Eh
Zero-point correction 0.477941 Eh
Thermal correction to Energy 0.506718 Eh
Thermal correction to Enthalpy 0.507662 Eh
Thermal correction to Gibbs Free Energy 0.415515 Eh
Sum of electronic and zero-point Energies -1704.833345 Eh
Sum of electronic and thermal Energies -1704.804568 Eh
Sum of electronic and thermal Enthalpies -1704.803624 Eh
Sum of electronic and thermal Free Energies -1704.895771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 0.2361 1.2046 1.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1133 -184.7010 -178.4968 4.0821 -2.1845 -4.1056

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